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2-(6-Fluoro-3,4-dihydro-2H-chromen-2-yl)-N-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]-2-hydroxyethanaminium
c1cc2c(cc1F)CCC(O2)C(C[NH2+]CC(C3CCc4cc(ccc4O3)F)O)O
InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/p+1
KOHIRBRYDXPAMZ-UHFFFAOYSA-O
CSID:21235449, http://www.chemspider.com/Chemical-Structure.21235449.html (accessed 18:49, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.71 Log Kow (Exper. database match) = 4.04 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.99 (Adapted Stein & Brown method) Melting Pt (deg C): 214.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.31E-013 (Modified Grain method) Subcooled liquid VP: 4.49E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.24 log Kow used: 4.04 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 129.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.35E-016 atm-m3/mole Group Method: 2.87E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.245E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (exp database) Log Kaw used: -13.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2210 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5677 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6091 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2865 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3779 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.99E-009 Pa (4.49E-011 mm Hg) Log Koa (Koawin est ): 17.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 501 Octanol/air (Koa) model: 8.95E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.8103 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.784 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3087 Log Koc: 3.490 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.761 (BCF = 57.65) log Kow used: 4.04 (expkow database) Volatilization from Water: Henry LC: 7.35E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.604E+012 hours (6.683E+010 days) Half-Life from Model Lake : 1.75E+013 hours (7.291E+011 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.43e-005 1.57 1000 Water 4.02 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.92 3.89e+004 0 Persistence Time: 8.13e+003 hr
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